Molecule ID: mol17457
SMILES: CC(C)NCC(O)c1ccc(O)c(O)c1
InChI: InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,7,11-15H,6H2,1-2H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.43 | QSARToolbox | 1 » 0 |
| 5.43 | QSARToolbox | 1 » 0 |
| 8.57 | AttenGpKa training set | 1 » 0 |
| 8.65 | OCHEM | 1 » 0 |
| 8.70 | OCHEM | 1 » 0 |
| 8.70 | Baltruschat ChEMBL | 1 » 0 |
| 8.80 | OCHEM | 1 » 0 |